[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine

• ChemBase ID: 80840
• Molecular Formular: C54H66N4O8P2
• Molecular Mass: 961.071362
• Monoisotopic Mass: 960.43558835
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(c(c(c1)OC)OC)OC)NCCCN1CCN(CC1)CCCNC(c1cc(c(c(c1)OC)OC)OC)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(P(=O)(c1ccccc1)c1ccccc1)NCCCN1CCN(CC1)CCCNC(P(=O)(c1ccccc1)c1ccccc1)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C54H66N4O8P2/c1-61-47-37-41(38-48(62-2)51(47)65-5)53(67(59,43-21-11-7-12-22-43)44-23-13-8-14-24-44)55-29-19-31-57-33-35-58(36-34-57)32-20-30-56-54(42-39-49(63-3)52(66-6)50(40-42)64-4)68(60,45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,37-40,53-56H,19-20,29-36H2,1-6H3
• InChIKey: CSTXFNQWMAWLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine
• IUPAC Traditional name: [(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine
• Synonyms: N1-[(diphenylphosphoryl)(3,4,5-trimethoxyphenyl)methyl]-3-[4-(3-{[(diphenylphosphoryl)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazino]propan-1-amine

Database IDs

• MDL Number: MFCD00118303
• PubChem SID: 162067959
• PubChem CID: 2776648

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 2.4323237
• LogD (pH = 7.4): 6.189562
• Log P: 7.8378
• Molar Refractivity: 271.5226 cm^3
• Polarizability: 107.71627 Å^3
• Polar Surface Area: 120.06 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false